2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide

C28H30N6O3 — CID 43820638

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H30N6O3/c1-21(28(36)29-23-11-13-24(14-12-23)32-15-17-37-18-16-32)33(19-22-7-3-2-4-8-22)27(35)20-34-26-10-6-5-9-25(26)30-31-34/h2-14,21H,15-20H2,1H3,(H,29,36)
InChIKeyVDTJPKJIMWLISV-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.32
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 43820638) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID43820638
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H30N6O3/c1-21(28(36)29-23-11-13-24(14-12-23)32-15-17-37-18-16-32)33(19-22-7-3-2-4-8-22)27(35)20-34-26-10-6-5-9-25(26)30-31-34/h2-14,21H,15-20H2,1H3,(H,29,36)
InChIKeyVDTJPKJIMWLISV-UHFFFAOYSA-N
XLogP3.32
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43820687
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 98460675
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43820731
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 4181714
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 43820668
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-[4-(dimethylamino)phenyl]-2-(4-propan-2-ylphenyl)acetamide
CID 2722180
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-methyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 5005853
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098568
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-2-(4-morpholin-4-ylphenyl)acetamide
CID 3181873
N-[4-(azepan-1-yl)phenyl]-2-(benzotriazol-1-yl)acetamide
CID 17421387
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide
CID 3587281
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide (CID 43820638) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide is CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is VDTJPKJIMWLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-21(28(36)29-23-11-13-24(14-12-23)32-15-17-37-18-16-32)33(19-22-7-3-2-4-8-22)27(35)20-34-26-10-6-5-9-25(26)30-31-34/h2-14,21H,15-20H2,1H3,(H,29,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 498.59 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 43820638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).